MMsINC Database Search


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MMsINC code: MMs02907077

Type: Neutral
Formula: C₁₅H₁₇ClN₄O₄

SMILES:

Clc1ccc(NCC(=O)NC=2N(CCOC)C(=O)NC(=O)C=2)cc1

InChI:

InChI=1/C15H17ClN4O4/c1-24-7-6-20-12(8-13(21)19-15(20)23)18-14(22)9-17-11-4-2-10(16)3-5-11/h2-5,8,17H,6-7,9H2,1H3,(H,18,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6187 kcal/mol

Physical Properties
Molecular Weight: 352.778 g/mol	logS: -3.30212	SlogP: 0.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0581972	Sterimol/B1: 2.4058	Sterimol/B2: 3.10514	Sterimol/B3: 4.02371
Sterimol/B4: 8.61469	Sterimol/L: 17.5798

Surface and Volume Properties
Accessible surface: 597.481	Positive charged surface: 358.328	Negative charged surface: 239.153	Volume: 307.75
Hydrophobic surface: 418.733	Hydrophilic surface: 178.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.